1-(2-chloro-7H-purin-6-yl)-2,3,4,5-tetrahydro-1-benzazepine

C15H14ClN5 — CID 104787392

IUPAC1-(2-chloro-7H-purin-6-yl)-2,3,4,5-tetrahydro-1-benzazepine
SMILESClc1nc(N2CCCCc3ccccc32)c2[nH]cnc2n1
InChIInChI=1S/C15H14ClN5/c16-15-19-13-12(17-9-18-13)14(20-15)21-8-4-3-6-10-5-1-2-7-11(10)21/h1-2,5,7,9H,3-4,6,8H2,(H,17,18,19,20)
InChIKeyLVTIWDREHAPMMN-UHFFFAOYSA-N
MW299.77 g/mol
LogP3.48
Rot. Bonds1

About 1-(2-chloro-7H-purin-6-yl)-2,3,4,5-tetrahydro-1-benzazepine

1-(2-chloro-7H-purin-6-yl)-2,3,4,5-tetrahydro-1-benzazepine (PubChem CID 104787392) has the molecular formula C15H14ClN5 and a molecular weight of 299.77 g/mol. Its IUPAC name is 1-(2-chloro-7H-purin-6-yl)-2,3,4,5-tetrahydro-1-benzazepine.

Molecular Properties

Compound Name1-(2-chloro-7H-purin-6-yl)-2,3,4,5-tetrahydro-1-benzazepine
PubChem CID104787392
Molecular FormulaC15H14ClN5
Molecular Weight299.77 g/mol
Exact Mass299.09
IUPAC Name1-(2-chloro-7H-purin-6-yl)-2,3,4,5-tetrahydro-1-benzazepine
SMILESClc1nc(N2CCCCc3ccccc32)c2[nH]cnc2n1
InChIInChI=1S/C15H14ClN5/c16-15-19-13-12(17-9-18-13)14(20-15)21-8-4-3-6-10-5-1-2-7-11(10)21/h1-2,5,7,9H,3-4,6,8H2,(H,17,18,19,20)
InChIKeyLVTIWDREHAPMMN-UHFFFAOYSA-N
XLogP3.48
TPSA57.70 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds1
Heavy Atoms21
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500299.77
LogP ≤ 53.48
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

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Related Compounds

2-(2-chloro-7H-purin-6-yl)-1,3,4,5-tetrahydro-2-benzazepine
CID 104787339
2-chloro-4-(3,4-dihydro-2H-quinolin-1-yl)-6,7,8,9-tetrahydro-5H-pyrimido[4,5-d]azepine
CID 117102250
4-(2-chloro-7H-purin-6-yl)-1,2,3,5-tetrahydro-1,4-benzodiazepine
CID 146153091
2-chloro-6-(2-methylpiperidin-1-yl)-7H-purine
CID 104787123
4-(2,3,4,5-tetrahydro-1-benzazepin-1-yl)-1,3,5-triazin-2-amine
CID 112746241
2-chloro-4-(2,3-dihydroindol-1-yl)-5,6,7,8-tetrahydropyrido[3,4-d]pyrimidine
CID 117101759
2-chloro-6-(4-propan-2-ylazepan-1-yl)-7H-purine
CID 104787375
4-chloro-6-(3,4-dihydro-2H-quinolin-1-yl)-N,N-dimethyl-1,3,5-triazin-2-amine
CID 62869344
5-amino-4-(2,3-dihydroindol-1-yl)-1H-pyrimidin-6-one
CID 135709705
3,5-dichloro-6-(3,4-dihydro-2H-quinolin-1-yl)-N-ethylpyridin-2-amine
CID 102755251
2,6-dichloro-7H-purine
CID 10750289
1-chloro-7-fluoro-5-(2,3,4,5-tetrahydro-1-benzazepin-1-yl)-[1,2,4]triazolo[4,3-a]quinazoline
CID 175789976

Frequently Asked Questions

What is the IUPAC name of 1-(2-chloro-7H-purin-6-yl)-2,3,4,5-tetrahydro-1-benzazepine?
The IUPAC name of 1-(2-chloro-7H-purin-6-yl)-2,3,4,5-tetrahydro-1-benzazepine (CID 104787392) is 1-(2-chloro-7H-purin-6-yl)-2,3,4,5-tetrahydro-1-benzazepine.
What is the SMILES notation for 1-(2-chloro-7H-purin-6-yl)-2,3,4,5-tetrahydro-1-benzazepine?
The canonical SMILES for 1-(2-chloro-7H-purin-6-yl)-2,3,4,5-tetrahydro-1-benzazepine is Clc1nc(N2CCCCc3ccccc32)c2[nH]cnc2n1.
What is the InChIKey of 1-(2-chloro-7H-purin-6-yl)-2,3,4,5-tetrahydro-1-benzazepine?
The InChIKey is LVTIWDREHAPMMN-UHFFFAOYSA-N. The full InChI is InChI=1S/C15H14ClN5/c16-15-19-13-12(17-9-18-13)14(20-15)21-8-4-3-6-10-5-1-2-7-11(10)21/h1-2,5,7,9H,3-4,6,8H2,(H,17,18,19,20).
What are the key properties of 1-(2-chloro-7H-purin-6-yl)-2,3,4,5-tetrahydro-1-benzazepine?
1-(2-chloro-7H-purin-6-yl)-2,3,4,5-tetrahydro-1-benzazepine has a molecular weight of 299.77 g/mol, XLogP of 3.48, 1 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 1-(2-chloro-7H-purin-6-yl)-2,3,4,5-tetrahydro-1-benzazepine is sourced from PubChem (CID 104787392), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).